9-methyl-6-propan-2-yl-1H-purin-2-one

C9H12N4O — CID 152799975

IUPAC9-methyl-6-propan-2-yl-1H-purin-2-one
SMILESCC(C)c1[nH]c(=O)nc2c1ncn2C
InChIInChI=1S/C9H12N4O/c1-5(2)6-7-8(12-9(14)11-6)13(3)4-10-7/h4-5H,1-3H3,(H,11,12,14)
InChIKeySNEKNIGKOIAKIJ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.78
Rot. Bonds1

About 9-methyl-6-propan-2-yl-1H-purin-2-one

9-methyl-6-propan-2-yl-1H-purin-2-one (PubChem CID 152799975) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 9-methyl-6-propan-2-yl-1H-purin-2-one.

Molecular Properties

Compound Name9-methyl-6-propan-2-yl-1H-purin-2-one
PubChem CID152799975
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name9-methyl-6-propan-2-yl-1H-purin-2-one
SMILESCC(C)c1[nH]c(=O)nc2c1ncn2C
InChIInChI=1S/C9H12N4O/c1-5(2)6-7-8(12-9(14)11-6)13(3)4-10-7/h4-5H,1-3H3,(H,11,12,14)
InChIKeySNEKNIGKOIAKIJ-UHFFFAOYSA-N
XLogP0.78
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-propan-2-yl-1H-purin-2-one?
The IUPAC name of 9-methyl-6-propan-2-yl-1H-purin-2-one (CID 152799975) is 9-methyl-6-propan-2-yl-1H-purin-2-one.
What is the SMILES notation for 9-methyl-6-propan-2-yl-1H-purin-2-one?
The canonical SMILES for 9-methyl-6-propan-2-yl-1H-purin-2-one is CC(C)c1[nH]c(=O)nc2c1ncn2C.
What is the InChIKey of 9-methyl-6-propan-2-yl-1H-purin-2-one?
The InChIKey is SNEKNIGKOIAKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-5(2)6-7-8(12-9(14)11-6)13(3)4-10-7/h4-5H,1-3H3,(H,11,12,14).
What are the key properties of 9-methyl-6-propan-2-yl-1H-purin-2-one?
9-methyl-6-propan-2-yl-1H-purin-2-one has a molecular weight of 192.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-propan-2-yl-1H-purin-2-one is sourced from PubChem (CID 152799975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).